Split (1)

train · 2.91k rows

host_material string	host_element_a string	host_element_b string	impurity string	removed_element string	site_type string	site string	is_a_latt int64	is_interstitial int64	is_interstitial_a int64	is_interstitial_b int64	is_interstitial_n int64	M_Cd int64	M_P int64	M_Se int64	M_Te int64	M_i_Cd_site int64	M_i_Se_site int64	M_i_Te_site int64	M_i_neut_site int64	charge_from int64	charge_to int64	host bandgap_[eV] float64	host lattice constant_[Ang.] float64	host_epsilon float64	ba_shift float64	mba_pbe float64	mba_pbe_gapfrac float64	pbe defect level (relative to VBM)_[eV] float64	hse defect level (relative to VBM)_[eV] float64
CdTe	Cd	Te	Tl	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.4554	2.578657	2.75	null
CdTe	Cd	Te	Pb	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.273	2.442537	2.59	null
CdTe	Cd	Te	Tl	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.3072	2.46806	2.62	null
CdTe	Cd	Te	In	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.273	2.442537	2.59	null
CdTe	Cd	Te	Rb	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.4326	2.561642	2.73	null
CdTe	Cd	Te	Ta	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.9766	2.221343	2.33	null
CdTe	Cd	Te	Sn	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0336	2.263881	2.38	null
CdTe	Cd	Te	Rb	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.387	2.527612	2.69	null
CdTe	Cd	Te	Cs	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.3414	2.493582	2.65	null
CdTe	Cd	Te	Ba	Te	5	M_Te	1	0	0	0	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.1134	2.323433	2.45	null
CdTe	Cd	Te	Nb	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.9652	2.212836	2.32	null
CdTe	Cd	Te	Fe	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.0222	2.255373	2.37	null
CdTe	Cd	Te	Mn	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.2844	2.451045	2.6	null
CdTe	Cd	Te	Sc	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.216	2.4	2.54	null
CdTe	Cd	Te	Sn	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.1932	2.382985	2.52	null
CdTe	Cd	Te	Cs	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.4326	2.561642	2.73	null
CdTe	Cd	Te	Sc	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.159	2.357463	2.49	null
CdTe	Cd	Te	Cs	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.501	2.612687	2.79	null
CdTe	Cd	Te	Pb	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.102	2.314925	2.44	null
CdTe	Cd	Te	Mg	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.2388	2.417015	2.56	null
CdTe	Cd	Te	Mg	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.2958	2.459552	2.61	null
CdTe	Cd	Te	Zr	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.0792	2.29791	2.42	null
CdTe	Cd	Te	K	Te	5	M_Te	1	0	0	0	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.1932	2.382985	2.52	null
CdTe	Cd	Te	Y	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.2274	2.408507	2.55	null
CdTe	Cd	Te	Sn	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.0336	2.263881	2.38	null
CdTe	Cd	Te	Ca	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.1704	2.36597	2.5	null
CdTe	Cd	Te	La	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.2274	2.408507	2.55	null
CdTe	Cd	Te	Hf	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.1476	2.348955	2.48	null
CdTe	Cd	Te	Sr	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.2046	2.391493	2.53	null
CdTe	Cd	Te	Ca	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.3072	2.46806	2.62	null
CdTe	Cd	Te	Pb	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.159	2.357463	2.49	null
CdTe	Cd	Te	Ba	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.2958	2.459552	2.61	null
CdTe	Cd	Te	Ca	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.3984	2.536119	2.7	null
CdTe	Cd	Te	Y	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.2046	2.391493	2.53	null
CdTe	Cd	Te	Sr	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.3528	2.50209	2.66	null
CdTe	Cd	Te	Ba	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.3072	2.46806	2.62	null
CdTe	Cd	Te	Sc	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.3414	2.493582	2.65	null
CdTe	Cd	Te	La	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.2388	2.417015	2.56	null
CdTe	Cd	Te	Sr	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.444	2.570149	2.74	null
CdTe	Cd	Te	Rb	Te	5	M_Te	1	0	0	0	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.216	2.4	2.54	null
CdTe	Cd	Te	Cs	Te	5	M_Te	1	0	0	0	0	0	0	0	1	0	0	0	0	-2	-3	1.34	6.63	10.6	0.508	2.646	1.974627	2.04	null
CdTe	Cd	Te	Ba	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.4782	2.595672	2.77	null
CdTe	Cd	Te	La	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.3756	2.519104	2.68	null
CdTe	Cd	Te	Y	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.34	6.63	10.6	0.508	3.3984	2.536119	2.7	null
CdTe	Cd	Te	Mo	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.34	6.63	10.6	0.508	3.0564	2.280896	2.4	null
CdTe	Cd	Te	Be	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.34	6.63	10.6	0.508	3.102	2.314925	2.44	null
CdTeSe	Cd	TeSe	Al	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.6996	-0.578182	-0.93	null
CdTeSe	Cd	TeSe	Br	Se	5	M_Se	1	0	0	0	0	0	0	1	0	0	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.54	-0.446281	-0.79	null
CdTeSe	Cd	TeSe	Cd	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.4374	-0.361488	-0.7	null
CdTeSe	Cd	TeSe	Cd	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	3	2	1.21	6.42	10.4	0.53	-0.3918	-0.323802	-0.66	null
CdTeSe	Cd	TeSe	Cd	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	1	0	0	3	2	1.21	6.42	10.4	0.53	-0.4146	-0.342645	-0.68	null
CdTeSe	Cd	TeSe	Cd	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	3	2	1.21	6.42	10.4	0.53	-0.4032	-0.333223	-0.67	null
CdTeSe	Cd	TeSe	Cd	Se	5	M_Se	1	0	0	0	0	0	0	1	0	0	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.426	-0.352066	-0.69	null
CdTeSe	Cd	TeSe	Cd	Te	5	M_Te	1	0	0	0	0	0	0	0	1	0	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.4716	-0.389752	-0.73	null
CdTeSe	Cd	TeSe	Cl	Te	5	M_Te	1	0	0	0	0	0	0	0	1	0	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.597	-0.493388	-0.84	null
CdTeSe	Cd	TeSe	Cu	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.7452	-0.615868	-0.97	null
CdTeSe	Cd	TeSe	O	Se	5	M_Se	1	0	0	0	0	0	0	1	0	0	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.7452	-0.615868	-0.97	null
CdTeSe	Cd	TeSe	S	Te	5	M_Te	1	0	0	0	0	0	0	0	1	0	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.711	-0.587603	-0.94	null
CdTeSe	Cd	TeSe	Se	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.5514	-0.455702	-0.8	null
CdTeSe	Cd	TeSe	Se	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.4716	-0.389752	-0.73	null
CdTeSe	Cd	TeSe	Se	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	3	2	1.21	6.42	10.4	0.53	-0.4146	-0.342645	-0.68	null
CdTeSe	Cd	TeSe	Se	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	1	0	0	3	2	1.21	6.42	10.4	0.53	-0.4374	-0.361488	-0.7	null
CdTeSe	Cd	TeSe	Se	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	3	2	1.21	6.42	10.4	0.53	-0.3918	-0.323802	-0.66	null
CdTeSe	Cd	TeSe	Te	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.4602	-0.380331	-0.72	null
CdTeSe	Cd	TeSe	Te	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	3	2	1.21	6.42	10.4	0.53	-0.1638	-0.135372	-0.46	null
CdTeSe	Cd	TeSe	Te	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	3	2	1.21	6.42	10.4	0.53	-0.3804	-0.31438	-0.65	null
CdTeSe	Cd	TeSe	Te	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	1	0	0	3	2	1.21	6.42	10.4	0.53	0.0186	0.015372	-0.3	null
CdTeSe	Cd	TeSe	Te	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	3	2	1.21	6.42	10.4	0.53	-0.255	-0.210744	-0.54	null
CdTeSe	Cd	TeSe	Al	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	0	0	-2	-3	1.21	6.42	10.4	0.53	3.0396	2.512066	2.35	null
CdTeSe	Cd	TeSe	Br	Se	5	M_Se	1	0	0	0	0	0	0	1	0	0	0	0	0	-2	-3	1.21	6.42	10.4	0.53	3.1992	2.643967	2.49	null
CdTeSe	Cd	TeSe	Cd	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.21	6.42	10.4	0.53	3.2106	2.653388	2.5	null
CdTeSe	Cd	TeSe	Cd	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.21	6.42	10.4	0.53	3.2106	2.653388	2.5	null
CdTeSe	Cd	TeSe	Cd	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	1	0	0	-2	-3	1.21	6.42	10.4	0.53	3.165	2.615702	2.46	null
CdTeSe	Cd	TeSe	Cd	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.21	6.42	10.4	0.53	3.108	2.568595	2.41	null
CdTeSe	Cd	TeSe	Cd	Se	5	M_Se	1	0	0	0	0	0	0	1	0	0	0	0	0	-2	-3	1.21	6.42	10.4	0.53	2.6178	2.163471	1.98	null
CdTeSe	Cd	TeSe	Cd	Te	5	M_Te	1	0	0	0	0	0	0	0	1	0	0	0	0	-2	-3	1.21	6.42	10.4	0.53	2.709	2.238843	2.06	null
CdTeSe	Cd	TeSe	Cl	Te	5	M_Te	1	0	0	0	0	0	0	0	1	0	0	0	0	-2	-3	1.21	6.42	10.4	0.53	3.1422	2.59686	2.44	null
CdTeSe	Cd	TeSe	Cu	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	0	0	-2	-3	1.21	6.42	10.4	0.53	2.6862	2.22	2.04	null
CdTeSe	Cd	TeSe	O	Se	5	M_Se	1	0	0	0	0	0	0	1	0	0	0	0	0	-2	-3	1.21	6.42	10.4	0.53	2.7204	2.248264	2.07	null
CdTeSe	Cd	TeSe	S	Te	5	M_Te	1	0	0	0	0	0	0	0	1	0	0	0	0	-2	-3	1.21	6.42	10.4	0.53	2.994	2.47438	2.31	null
CdTeSe	Cd	TeSe	Se	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	0	0	-2	-3	1.21	6.42	10.4	0.53	2.8686	2.370744	2.2	null
CdTeSe	Cd	TeSe	Se	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.21	6.42	10.4	0.53	2.8914	2.389587	2.22	null
CdTeSe	Cd	TeSe	Se	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.21	6.42	10.4	0.53	3.1992	2.643967	2.49	null
CdTeSe	Cd	TeSe	Se	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	1	0	0	-2	-3	1.21	6.42	10.4	0.53	2.6292	2.172893	1.99	null
CdTeSe	Cd	TeSe	Se	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.21	6.42	10.4	0.53	2.6976	2.229421	2.05	null
CdTeSe	Cd	TeSe	Te	Cd	3	M_Cd	1	0	0	0	0	1	0	0	0	0	0	0	0	-2	-3	1.21	6.42	10.4	0.53	2.652	2.191736	2.01	null
CdTeSe	Cd	TeSe	Te	0	int_3	M_i_Cd_site	0	1	1	0	0	0	0	0	0	1	0	0	0	-2	-3	1.21	6.42	10.4	0.53	2.7546	2.276529	2.1	null
CdTeSe	Cd	TeSe	Te	0	int_neut	M_i_neut_site	0	1	0	0	1	0	0	0	0	0	0	0	1	-2	-3	1.21	6.42	10.4	0.53	3.0738	2.540331	2.38	null
CdTeSe	Cd	TeSe	Te	0	int_5	M_i_Se_site	0	1	0	1	0	0	0	0	0	0	1	0	0	-2	-3	1.21	6.42	10.4	0.53	2.7546	2.276529	2.1	null
CdTeSe	Cd	TeSe	Te	0	int_5	M_i_Te_site	0	1	0	1	0	0	0	0	0	0	0	1	0	-2	-3	1.21	6.42	10.4	0.53	2.8344	2.342479	2.17	null
AlP	Al	P	Al	P	5	M_P	1	0	0	0	0	0	1	0	0	0	0	0	0	5	4	2.52	5.44	9.8	0.65834	-1.19789	-0.475353	-1.3188	null
AlP	Al	P	Al	P	5	M_P	1	0	0	0	0	0	1	0	0	0	0	0	0	4	3	2.52	5.44	9.8	0.65834	-0.34672	-0.137587	-0.57216	null
AlP	Al	P	Al	P	5	M_P	1	0	0	0	0	0	1	0	0	0	0	0	0	3	2	2.52	5.44	9.8	0.65834	0.04846	0.01923	-0.22551	null
AlP	Al	P	Al	P	5	M_P	1	0	0	0	0	0	1	0	0	0	0	0	0	2	1	2.52	5.44	9.8	0.65834	0.62274	0.247119	0.27825	null
AlP	Al	P	Al	P	5	M_P	1	0	0	0	0	0	1	0	0	0	0	0	0	1	0	2.52	5.44	9.8	0.65834	1.09212	0.433381	0.68998	null
AlP	Al	P	Al	P	5	M_P	1	0	0	0	0	0	1	0	0	0	0	0	0	0	-1	2.52	5.44	9.8	0.65834	1.60165	0.635575	1.13694	null
AlP	Al	P	Al	P	5	M_P	1	0	0	0	0	0	1	0	0	0	0	0	0	-1	-2	2.52	5.44	9.8	0.65834	2.19566	0.871294	1.658	null
AlP	Al	P	Al	P	5	M_P	1	0	0	0	0	0	1	0	0	0	0	0	0	-2	-3	2.52	5.44	9.8	0.65834	3.2651	1.295675	2.59609	null
AlP	Al	P	Al	P	5	M_P	1	0	0	0	0	0	1	0	0	0	0	0	0	-3	-4	2.52	5.44	9.8	0.65834	3.6433	1.445754	2.92788	null
AlP	Al	P	Al	P	5	M_P	1	0	0	0	0	0	1	0	0	0	0	0	0	-4	-5	2.52	5.44	9.8	0.65834	3.9866	1.581984	3.229	null

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